Synthesis, X-ray structure, DFT investigation and in silico molecular docking of 1,3,5-tricyclohexyl-1,3,5-triazinane-2,4,6- trione

Abstract 1,3,5-tricyclohexyl-1,3,5-triazinane-2,4,6-trione (TCy-TAZTO) was obtained with high chemoselectivity and excellent yield, through an efficient and simple cyclotrimerization of isocyanatocyclohexane performed at room temperature and under mild reaction condition. The newly synthesized TCy-TAZTO was characterized with FT-IR, 1H and 13C NMR spectra. Single crystal X-ray diffraction was used to investigate its molecular structure. The Hirshfeld surface, curvedness, shape index and 2D-fingerprint plots were used to evaluate various intermolecular interactions within the crystal structure. DFT calculations, intrinsic reaction coordinate (IRC), Wiberg bond index and FOMs computational studies were performed to get more insights into the stability and the reaction mechanism. Furthermore, the molecular docking of the TCy-TAZTO was studied against different proteins to investigate the efficacy against selected drug targets of platelet aggregation, blood coagulation, antithrombotic and anti HIV-1disease.